(3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol

C18H20O6 — CID 157361976

IUPAC(3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol
SMILESCC(=O)Oc1ccc(C)c(OC(C)=O)c1.Cc1ccc(O)cc1O
InChIInChI=1S/C11H12O4.C7H8O2/c1-7-4-5-10(14-8(2)12)6-11(7)15-9(3)13;1-5-2-3-6(8)4-7(5)9/h4-6H,1-3H3;2-4,8-9H,1H3
InChIKeyBISZOZRJULKEHF-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.25
Rot. Bonds2

About (3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol

(3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol (PubChem CID 157361976) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol.

Molecular Properties

Compound Name(3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol
PubChem CID157361976
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol
SMILESCC(=O)Oc1ccc(C)c(OC(C)=O)c1.Cc1ccc(O)cc1O
InChIInChI=1S/C11H12O4.C7H8O2/c1-7-4-5-10(14-8(2)12)6-11(7)15-9(3)13;1-5-2-3-6(8)4-7(5)9/h4-6H,1-3H3;2-4,8-9H,1H3
InChIKeyBISZOZRJULKEHF-UHFFFAOYSA-N
XLogP3.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
[3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride
CID 137187105
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
(6-hydroxyanthracen-2-yl) acetate
CID 58800514
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
(2-carbamoyl-5-hydroxyphenyl) acetate
CID 11790105
(3-amino-4-methylphenyl) acetate
CID 66838768
(5-hydroxy-2-methylphenyl) carbamate
CID 68724844
(4-chloro-3-hydroxyphenyl) acetate
CID 11052361
(3-methyl-4-prop-1-en-2-ylphenyl) acetate
CID 21189087
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
(3,4-dimethoxyphenyl) acetate
CID 593001

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol?
The IUPAC name of (3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol (CID 157361976) is (3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol.
What is the SMILES notation for (3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol?
The canonical SMILES for (3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol is CC(=O)Oc1ccc(C)c(OC(C)=O)c1.Cc1ccc(O)cc1O.
What is the InChIKey of (3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol?
The InChIKey is BISZOZRJULKEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C7H8O2/c1-7-4-5-10(14-8(2)12)6-11(7)15-9(3)13;1-5-2-3-6(8)4-7(5)9/h4-6H,1-3H3;2-4,8-9H,1H3.
What are the key properties of (3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol?
(3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol has a molecular weight of 332.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol is sourced from PubChem (CID 157361976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).